tert-butyl (2S)-4,4-diethoxy-2-formylpiperidine-1-carboxylate

• ChemBase ID: 90798
• Molecular Formular: C15H27NO5
• Molecular Mass: 301.37858
• Monoisotopic Mass: 301.18892297
• SMILES: O(C1(CCN([C@@H](C1)C=O)C(=O)OC(C)(C)C)OCC)CC
• Canonical SMILES: CCOC1(OCC)CCN([C@@H](C1)C=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H27NO5/c1-6-19-15(20-7-2)8-9-16(12(10-15)11-17)13(18)21-14(3,4)5/h11-12H,6-10H2,1-5H3/t12-/m0/s1
• InChIKey: UBRBCIWFTCYRNP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-4,4-diethoxy-2-formylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-4,4-diethoxy-2-formylpiperidine-1-carboxylate
• Synonyms: tert-Butyl (2R)-4,4-diethoxy-2-formylpiperidine-1-carboxylate; (2R)-4,4-Diethoxypiperidine-2-carboxaldehyde, N1-BOC protected 97%

Database IDs

• MDL Number: MFCD08056288
• PubChem SID: 162077529
• PubChem CID: 26967180

CALCULATED PROPERTIES

• Acid pKa: 11.264126
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1705685
• LogD (pH = 7.4): 2.1705098
• Log P: 2.1705692
• Molar Refractivity: 77.957 cm^3
• Polarizability: 31.046822 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true